N-[2-(5-methylfuran-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 595838
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(C(=O)NCCc2oc(cc2)C)c2cnccc2)CCOCC1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-14-4-5-16(24-14)6-8-20-18(22)17(15-3-2-7-19-13-15)21-9-11-23-12-10-21/h2-5,7,13,17H,6,8-12H2,1H3,(H,20,22)
• InChIKey: ZWMOBHTUATZLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(5-methylfuran-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(5-methyl-2-furyl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.793652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5185993
• LogD (pH = 7.4): 0.6278058
• Log P: 0.62938356
• 摩尔折射率: 91.0857 cm^3
• 极化性: 35.088295 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.18
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6